H2020Докторантска мрежа2018–2022

AutoCheMo · Automatic generation of Chemical Models

„Хоризонт 2020“ — Действия „Мария Склодовска-Кюри“

Период: 2018-09-01 → 2022-08-31
Финансиране от ЕС: 1 035 430 €
Участници: 3
Схема: MSCA-ITN

Линиите свързват координатора с партньорите.

Накратко на български

Автоматизираното създаване на химически модели помага за по-бързото описание на сложни реакции, например при проектирането на индустриални реактори. Това намалява нуждата от ръчен труд и подобрява надеждността на симулациите.

Този кратък обзор е генериран от изкуствен интелект

Кратко обяснение, генерирано от езиков модел по текста на CORDIS. Оригиналът е по-долу.

Резултати накратко

Automatic generation of Chemical Models

The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation, have come together to train four PhD students in the development of new concepts and tools to advance the field of complex reaction systems modelling. The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. AutoChemo set out to surmount these manual bottlenecks by extending established methodologies (such as the ChemTraYzer and ReaxFF codes for modelling reactivity, and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical (QM) description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software. The project contained four well-aimed research-oriented work packages, with one fellow taking the lead in each topic but with plenty of opportunities to collaborate and exchange results. Each topic touches upon the expertise of all partners, yet they all have their own commercial or academic perspective on the project. Research actions were organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. Furthermore, the novel methods developed during the action have been released to the modelling community as part of SCM's Amsterdam Modeling Suite (AMS).

Текст от CORDIS, на английски · Данни: CORDIS, © Европейски съюз

Цел на проекта

The scientific software company SCM, the Center for Molecular Modeling at Ghent University, and the Leonhard group at RWTH Aachen University, who share established collaborations in method development and software implementation as well as in the training of PhD students, propose to develop new concepts and tools to advance the field of complex reaction systems modelling. The automatic derivation of complex chemical models from molecular simulations has the potential to become a very cost-effective tool in the design of industrial chemical reactors. This has driven the enormous progress in the field over the past decades but the exploration of complex reaction networks currently still requires an extensive (and sometimes unfeasible) amount of manual labor. We will surmount these manual bottlenecks by extending established methodologies (ChemTraYzer, ReaxFF and transition state theory) and by addressing their main limitations (scaling towards extended systems, overall reliability and the quantum-mechanical description of anharmonic modes, respectively) with new theoretical models and their corresponding implementations in user-friendly simulation software. The project contains four well-aimed research-oriented work packages, with one ESR taking the lead in each topic but with plenty opportunities to collaborate and exchange results. Each topic touches upon the expertise of all beneficiaries, yet they all have their own commercial or academic perspective on the project. Research actions are organized in conjunction with local and network-wide training, including academic and industrial specialist courses, transferable skills training, (international) workshops and training-through-research. The training events are dispersed throughout the timeline of the project, which will be an ideal platform for the ESRs to flourish and become future leaders in academic or industrial research.

Оригинален текст от CORDIS (на английски).

Участници

SOFTWARE FOR CHEMISTRY & MATERIALS BV · AMSTERDAMКоординаторНидерландия
RHEINISCH-WESTFAELISCHE TECHNISCHE HOCHSCHULE AACHEN · AachenГермания
UNIVERSITEIT GENT · GentБелгия